[(3aR,3bR,4S,5aS,9aS,9bR,10S,11aR)-4-acetyloxy-3b-formyl-6,6,9a-trimethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-10-yl] acetate
| Internal ID | c1b85c23-b192-4135-aa32-3e5abcb37708 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(3aR,3bR,4S,5aS,9aS,9bR,10S,11aR)-4-acetyloxy-3b-formyl-6,6,9a-trimethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-10-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O7/c1-13(26)30-17-9-15-16(11-29-21(15)28)24(12-25)19(31-14(2)27)10-18-22(3,4)7-6-8-23(18,5)20(17)24/h12,15-20H,6-11H2,1-5H3/t15-,16-,17+,18+,19+,20-,23+,24-/m1/s1 |
| InChI Key | FAPHKACABHUMPJ-ZNPQOGGRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H34O7 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(3aR,3bR,4S,5aS,9aS,9bR,10S,11aR)-4-acetyloxy-3b-formyl-6,6,9a-trimethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/42c5b840-7ff0-11ee-9870-1bcf2554e13d.jpg "2D Structure of [(3aR,3bR,4S,5aS,9aS,9bR,10S,11aR)-4-acetyloxy-3b-formyl-6,6,9a-trimethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-10-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.5561 | 55.61% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7880 | 78.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8445 | 84.45% |
| OATP1B3 inhibitior | + | 0.9672 | 96.72% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5644 | 56.44% |
| P-glycoprotein inhibitior | + | 0.6781 | 67.81% |
| P-glycoprotein substrate | - | 0.7202 | 72.02% |
| CYP3A4 substrate | + | 0.6804 | 68.04% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.8557 | 85.57% |
| CYP3A4 inhibition | - | 0.8684 | 86.84% |
| CYP2C9 inhibition | - | 0.6444 | 64.44% |
| CYP2C19 inhibition | - | 0.7134 | 71.34% |
| CYP2D6 inhibition | - | 0.9581 | 95.81% |
| CYP1A2 inhibition | - | 0.8834 | 88.34% |
| CYP2C8 inhibition | + | 0.4904 | 49.04% |
| CYP inhibitory promiscuity | - | 0.9274 | 92.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6219 | 62.19% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.9328 | 93.28% |
| Skin irritation | - | 0.7053 | 70.53% |
| Skin corrosion | - | 0.8945 | 89.45% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6661 | 66.61% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5911 | 59.11% |
| skin sensitisation | - | 0.8783 | 87.83% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6023 | 60.23% |
| Acute Oral Toxicity (c) | III | 0.6307 | 63.07% |
| Estrogen receptor binding | + | 0.8796 | 87.96% |
| Androgen receptor binding | + | 0.6753 | 67.53% |
| Thyroid receptor binding | + | 0.6274 | 62.74% |
| Glucocorticoid receptor binding | + | 0.7942 | 79.42% |
| Aromatase binding | + | 0.5887 | 58.87% |
| PPAR gamma | + | 0.7219 | 72.19% |
| Honey bee toxicity | - | 0.6693 | 66.93% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.96% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.11% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.24% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.38% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.24% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.79% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.74% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.43% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.43% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.26% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.90% | 96.77% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.82% | 89.50% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.33% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 21601933 |
| LOTUS | LTS0006379 |
| wikiData | Q104992377 |